Showing metabocard for (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid (MMDBc0054842)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:36:06 UTC
Update Date2022-08-12 20:09:06 UTC
Metabolite IDMMDBc0054842
Metabolite Identification
Common Name(2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid
Description(2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Based on a literature review very few articles have been published on (2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecb3f06958>


  Mrv1652306172221362D          

 13 13  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  5  8  1  6  0  0  0
  6  9  1  1  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  6  0  0  0
M  CHG  1  10  -1
M  END
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3D MOL for #<Metabolite:0x00007fecb3f06958>

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3D SDF for #<Metabolite:0x00007fecb3f06958>

  Mrv1652306172221362D          

 13 13  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  5  8  1  6  0  0  0
  6  9  1  1  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  6  0  0  0
M  CHG  1  10  -1
M  END
> <DATABASE_ID>
MMDBc0054842

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(O)C=CC=C(C([O-])=O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1

> <INCHI_KEY>
INCSWYKICIYAHB-WDSKDSINSA-M

> <FORMULA>
C7H7O4

> <MOLECULAR_WEIGHT>
155.13

> <EXACT_MASS>
155.034982285

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.788321916033187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate

> <JCHEM_LOGP>
-0.7711846666666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.379140612976649

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.121088015245092

> <JCHEM_PKA_STRONGEST_BASIC>
-3.351772837635524

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
49.3985

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecb3f06958>
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PDB for #<Metabolite:0x00007fecb3f06958>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    6    8   12                                             
CONECT    6    4    5    9   13                                             
CONECT    7    4   10   11                                                  
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12    5                                                            
CONECT   13    6                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for #<Metabolite:0x00007fecb3f06958>
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SMILES for #<Metabolite:0x00007fecb3f06958>
[H][C@]1(O)C=CC=C(C([O-])=O)[C@]1([H])O
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INCHI for #<Metabolite:0x00007fecb3f06958>
InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1
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Synonyms
ValueSource
(2S,3S)-2,3-Dihydroxy-2,3-dihydrobenzoic acidGenerator
Molecular FormulaC7H7O4
Average Mass155.13
Monoisotopic Mass155.034982285
IUPAC Name(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
Traditional Name(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@]1(O)C=CC=C(C([O-])=O)[C@]1([H])O
InChI Identifier
InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1
InChI KeyINCSWYKICIYAHB-WDSKDSINSA-M